GlaxoWellcome Example

• 3 Component library
  • 100 x 40 x 200 => 800 000 virtual library
  
  • R1 reactants: 100 inhouse
  • R2 reactants: 10 inhouse; 10 contract; 20 SPRESI preps
  • R3 reactants: 200 inhouse already selected from 2000

• want to make ~12 000

• Questions:
  • diverse, "drug-like" library
  • which configuration?
    • 72 × 9 × 18 ?
    • 24 × 24 × 24 ?
  • would including SPRESI reactants result in a better library?
  • distant from existing libraries using centroid

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